3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid

C18H26N2O3 — CID 22247340

IUPAC3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESCc1cc(C)c2c(c1NC(=O)C(C)(C)C)NCC2CCC(=O)O
InChIInChI=1S/C18H26N2O3/c1-10-8-11(2)15(20-17(23)18(3,4)5)16-14(10)12(9-19-16)6-7-13(21)22/h8,12,19H,6-7,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyMJVWDFFRRCPWTL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.66
Rot. Bonds4

About 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid

3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid (PubChem CID 22247340) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid
PubChem CID22247340
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESCc1cc(C)c2c(c1NC(=O)C(C)(C)C)NCC2CCC(=O)O
InChIInChI=1S/C18H26N2O3/c1-10-8-11(2)15(20-17(23)18(3,4)5)16-14(10)12(9-19-16)6-7-13(21)22/h8,12,19H,6-7,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyMJVWDFFRRCPWTL-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid (CID 22247340) is 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid is Cc1cc(C)c2c(c1NC(=O)C(C)(C)C)NCC2CCC(=O)O.
What is the InChIKey of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The InChIKey is MJVWDFFRRCPWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-10-8-11(2)15(20-17(23)18(3,4)5)16-14(10)12(9-19-16)6-7-13(21)22/h8,12,19H,6-7,9H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid?
3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-2,3-dihydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 22247340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).